Information card for entry 1504356

Structure parameters

• Formula: C15 H22 N2
• Calculated formula: C15 H22 N2
• SMILES: N(c1cc(ccc1)C#N)(C(C)(C)C)C(C)(C)C
• Title of publication: Ultrafast intramolecular charge transfer with strongly twisted aminobenzonitriles: 4-(di-tert-butylamino)benzonitrile and 3-(di-tert-butylamino)benzonitrile.
• Authors of publication: Druzhinin, Sergey I.; Dubbaka, Srinivas Reddy; Knochel, Paul; Kovalenko, Sergey A.; Mayer, Peter; Senyushkina, Tamara; Zachariasse, Klaas A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2008
• Journal volume: 112
• Journal issue: 13
• Pages of publication: 2749 - 2761
• a: 7.815 ± 0.0002 Å
• b: 22.2685 ± 0.0006 Å
• c: 8.2607 ± 0.0002 Å
• α: 90°
• β: 102.73 ± 0.0015°
• γ: 90°
• Cell volume: 1402.26 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No